Localized versus extended systems in density-functional theory: some lessons from the Kohn-Sham exact exchange potential

Abstract

A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos asymptotic analysis and accurate numerical solution of the Optimized-Effective-Potential integral equation, that the Kohn-Sham exact exchange potential decays as $\ln (z)/z$ far into the vacuum side of an {\it extended} semi-infinite jellium. In contrast to the situation in {\it localized} systems, like atoms, molecules, and slabs, this dominant contribution does not arise from the so-called Slater potential. This exact-exchange result provides a strong constraint on the suitability of approximate correlation-energy functionals.

4 pages and 2 figures, to appear in Phys. Rev. B

References in corpus (3)

• Kohn-Sham Exchange Potential for a Metallic Surface
• Position-dependent exact-exchange energy for slabs and semi-infinite jellium
• Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs

Cited by in corpus (6)

• Breaking properties of neutron star crust
• Semilocal density functional theory with correct surface asymptotics
• Adiabatic-Connection-Fluctuation-Dissipation approach to the long-range behavior of the exchange-correlation energy at metal surfaces: A numerical study for jellium slabs
• Asymptotic behavior of the Kohn-Sham exchange potential at a metal surface
• Exact "exact exchange" potential of two- and one-dimensional electron gases beyond the asymptotic limit
• Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited